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    Listar por autor "Soto-Martín, Juan"

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    Mostrando ítems 1-20 de 46

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      • A computational approach for electrochemical SERS.Key role of the surface charges and synergy between EM and CT mechanisms. 

        Aranda, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga; López-Tocón, IsabelAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga[et al.] (2022-10-12)
        We present a computational approach for electrochemical Surface-Enhanced Raman Scattering (EC-SERS). The surface excess of charge induced by the electrode potential (Vel) was introduced by applying an external electric ...
      • A SA-CASSCF and MS-CASPT2 study on the electronic structure of nitrosobenzene and its relation to its dissociation dynamics. 

        Soto-Martín, JuanAutoridad Universidad de Málaga; Peláez, Daniel; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga (AIP Publishing, 2021-01-28)
        The photodissociation channels of nitrosobenzene (PhNO) induced by a 255 nm photolytic wavelength have been studied with the complete active space self-consistent (CASSCF) method and the multistate second-order ...
      • About the Unexpected Structure and Properties of Molecules Bonded to Metal Nanoclusters. 

        Aranda Ruiz, Daniel; García-González, Francisco; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga; López-Tocón, IsabelAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga[et al.] (2023)
        SERS (Surface-Enhanced Raman Scattering) is a very powerful technique to gain insight into the nature of metal-molecule hybrids on a molecular level. We show the results of combining SERS and theoretical calculations (1) ...
      • Aportación al estudio sobre la fenología reproductora de las algas pardas y verdes del litoral del Sureste de España 

        Soto-Martín, JuanAutoridad Universidad de Málaga (Universidad de Málaga, Servicio de Publicaciones, 1991)
      • Aportaciones al conocimiento ficogeográfico del sureste de la Península Ibérica 

        Soto-Martín, JuanAutoridad Universidad de Málaga; Conde Poyales, Francisco (Universidad de Málaga, Servicio de Publicaciones, 1988)
        Se hace un ensayo biogeográfico sobre la flora algal bentónica del Sureste de la Península Ibérica constatándose, la existencia de un componente de tropicalidad más acusado que en las áreas próximas, y al mismo tiempo, se ...
      • CASPT2 study of the electronic structure and photochemistry of protonated N -nitrosodimethylamine (NDMA-H+ ) at 453 nm 

        Soto-Martín, JuanAutoridad Universidad de Málaga; Peláez, Daniel; Algarra-González, Manuel (AIP, 2023)
        In this work, we have studied the photodissociation of the protonated derivatives of N-nitrosodimethylamine [(CH3)2N–NO] with the CASPT2 method. It is found that only one of the four possible protonated species of the ...
      • CASPT2 Study of the Unimolecular Reactions of Nitromethane—A Look at the Roaming Reactions in the Decomposition of Nitromethane: An Exergonic Route at High Temperatures. 

        Soto-Martín, JuanAutoridad Universidad de Málaga (MDPI, 2025-03-12)
        In this work, we studied the main decomposition reactions on the ground state of nitromethane (CH3NO2) with the CASPT2 approach. The energetics of the main elementary reactions of the title molecule have been analyzed on ...
      • Charge transfer in the nanoscale and SERS: understanding the huge efficiency of the electrode potencial in tuning the CT states 

        Centeno-Benigno, Silvia PatriciaAutoridad Universidad de Málaga; Ruano, Cristina; Roman-Perez, Jessica; López-Tocón, IsabelAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga[et al.] (2014-09-10)
        This work deals with the unexplained efficiency of the electrode potential in tuning the energy of the CT states of hybrid systems formed by molecules and metallic nano structures. Huge energy gain up to 5eV/V observed in ...
      • Charge Transfer mechanism in the Surface Enhanced Raman Scattering of 2,2'-bipyridine recorded on a silver electrode 

        Valdivia Mantas, Samuel; Aranda Ruiz, Daniel; López-Tocón, IsabelAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga[et al.] (2018-07-17)
        Nowadays, Surface Enhanced Raman Spectroscopy (SERS) has become a powerful technique to investigate the electronic structure of surface-molecule hybrid systems due to the huge enhancement of the Raman signal. It is established ...
      • Chec-list of Andalusia (S. Spain) Seaweeds. II Chlorophyceae 

        Sánchez, Alberto; Soto-Martín, JuanAutoridad Universidad de Málaga; Conde Poyales, Francisco; Altamirano-Jeschke, MaríaAutoridad Universidad de Málaga; Flores-Moya, AntonioAutoridad Universidad de Málaga; Reyes, Gracia[et al.] (Universidad de Málaga, Servicio de Publicaciones, 1995)
      • Check-list of Andalisia (S Spain) Seaweeds. III. "Rhodophyceae" 

        Sánchez, Alberto; Altamirano-Jeschke, MaríaAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Conde Poyales, Francisco; Flores-Moya, AntonioAutoridad Universidad de Málaga (Universidad de Málaga, Servicio de Publicaciones, 1996)
      • Check-list of Andalusia (S. Spain) Seaweeds. I Phaeophyceae 

        Sánchez, Alberto; Conde Poyales, Francisco; Altamirano-Jeschke, MaríaAutoridad Universidad de Málaga; Flores-Moya, AntonioAutoridad Universidad de Málaga; Reyes, Gracia; Soto-Martín, JuanAutoridad Universidad de Málaga[et al.] (Universidad de Málaga, Servicio de Publicaciones, 1995)
      • Comparative performance of theoretical tools in order to quantify the effect of the electric potential on the vibrational wavenumbers and intensities of the SERS of 2-methylpyrazine adsorbed on a nanostructured silver electrode 

        Valdivia Mantas, Samuel; Aranda Ruiz, Daniel; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga; López-Tocón, IsabelAutoridad Universidad de Málaga (Wiley, 2022-11-16)
        The effect of the electrode potential in surface-enhanced Raman scattering (SERS) intensities and wavenumbers of 2-methylpyrazine (2MP) was analyzed on the basis of a resonant charge transfer (CT) mechanism by using a ...
      • Comparative study of different theoretical approaches for modeling the dependence of the SERS vibrational wavenumbers on the electrode potential 

        Aranda Ruiz, Daniel; Valdivia Mantas, Samuel; Soto-Martín, JuanAutoridad Universidad de Málaga; López-Tocón, IsabelAutoridad Universidad de Málaga; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga[et al.] (2019-07-25)
        Surface-enhanced Raman scattering (SERS) is a powerful technique to study the electronic structure of charged metal-molecule interfaces, which are relevant in many fields like electrochemistry, heterogeneous catalysis or ...
      • A computational study of the vibrationally-resolved electronic circular dichroism spectra of single-chain transoid and cisoid oligothiophenes in chiral conformations 

        Aranda Ruiz, Daniel; Cerezo Bastida, Javier; Pescitelli, Gennaro; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Santoro, Fabrizio[et al.] (2019-07-19)
        Chiral polythiophenes (PTs) are interesting as organic electronics materials because of their optoelectronic properties, which may arise from ordered supramolecular packings. Chiroptical techniques like ECD can detect these ...
      • Conical Intersections and Intersystem Crossings Explain Product Formation in Photochemical Reactions of Aryl Azides 

        Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga; Peláez, Daniel (2019-01-04)
        Photochemistry of 3- and 4-methoxyphenyl azide at 266 nm has been studied by means of the complete active space self-consistent field (CASSCF) and multi-configurational second-order perturbation (MS-CASPT2) methods. Minima ...
      • DFT study of the effect of the electrode potential on anchoring of metal-molecule hybrids 

        Aranda Ruiz, Daniel; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga (2018-03-12)
        The impact of the molecular adsorption process on the electronic structure is the key in phenomena involved in electrochemistry, catalysis, molecular electronics, SERS, photoelectric conversion, etc. The effect of the ...
      • Differentiated adsorption of thiobenzoic acid and thiobenzamide on silver nanoparticles determined by SERS spectroscopy. 

        López-Ramírez, María RosaAutoridad Universidad de Málaga; Aranda, Daniel; López-Tocón, IsabelAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Castro, José Luis; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga[et al.] (Elsevier, 2020-10-08)
        Surface-enhanced Raman scattering of thiobenzoic acid and thiobenzamide have been recorded on three different silver colloids in order to find the chemical species responsible for the spectra and to detect differences ...
      • Effect of different excitation wavelength on SERS spectra of pyridine 

        López-Tocón, IsabelAutoridad Universidad de Málaga; Aranda Ruiz, Daniel; Ávila-Ferrer, Francisco JoséAutoridad Universidad de Málaga; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero-Fernández-de-Molina, Juan CarlosAutoridad Universidad de Málaga (2018-05-14)
        SERS spectra of pyridine has been already recorded on a silver electrode in a potential range from 0.0 to -1.40 V with a saline solution, pyridine / KCl (0.1M / 0.1M), by using the 514.5 nm exciting line. Under these ...
      • Effect of graphene substrate on the SERS Spectra of Aromatic bifunctional molecules on metal nanoparticles 

        López-Ramírez, María RosaAutoridad Universidad de Málaga; Castro, Jose Luis; Arenas Rosado, Juan Francisco; Soto-Martín, JuanAutoridad Universidad de Málaga; Otero, J.C. (2016-06-27)
        The design of molecular sensors plays a very important role within nanotechnology and especially in the development of different devices for biomedical applications. Biosensors can be classified according to various ...
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
         

         

        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA
        REPOSITORIO INSTITUCIONAL UNIVERSIDAD DE MÁLAGA